2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

C36H34F2N2O5S — CID 88867036

About 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid

2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (PubChem CID 88867036) has the molecular formula C36H34F2N2O5S and a molecular weight of 644.74 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• PubChem CID: 88867036
• Molecular Formula: C36H34F2N2O5S
• Molecular Weight: 644.74 g/mol
• Exact Mass: 644.22
• IUPAC Name: 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid
• SMILES: CC(C)(C)c1ccc([C@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cc(F)cc(-c4ccc(F)cc4)c3)on2)cc1
• InChI: InChI=1S/C36H34F2N2O5S/c1-36(2,3)29-12-8-25(9-13-29)32(18-23-4-6-26(7-5-23)35(41)39-16-17-46(42,43)44)33-22-34(45-40-33)28-19-27(20-31(38)21-28)24-10-14-30(37)15-11-24/h4-15,19-22,32H,16-18H2,1-3H3,(H,39,41)(H,42,43,44)/t32-/m0/s1
• InChIKey: QFFXBQZOSIHJRD-YTTGMZPUSA-N
• XLogP: 7.58
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.74
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid (CID 88867036) is 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is CC(C)(C)c1ccc([C@H](Cc2ccc(C(=O)NCCS(=O)(=O)O)cc2)c2cc(-c3cc(F)cc(-c4ccc(F)cc4)c3)on2)cc1.

What is the InChIKey of 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

The InChIKey is QFFXBQZOSIHJRD-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H34F2N2O5S/c1-36(2,3)29-12-8-25(9-13-29)32(18-23-4-6-26(7-5-23)35(41)39-16-17-46(42,43)44)33-22-34(45-40-33)28-19-27(20-31(38)21-28)24-10-14-30(37)15-11-24/h4-15,19-22,32H,16-18H2,1-3H3,(H,39,41)(H,42,43,44)/t32-/m0/s1.

What are the key properties of 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid?

2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid has a molecular weight of 644.74 g/mol, XLogP of 7.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-(4-tert-butylphenyl)-2-[5-[3-fluoro-5-(4-fluorophenyl)phenyl]-1,2-oxazol-3-yl]ethyl]benzoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88867036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).